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Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

机译：两组分密度泛函理论方法内的自旋轨道耦合：理论，实现和首次应用

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摘要

An implementation of spin–orbit coupling within a two-component generalization of the density functional code MAGIC is described. The spin–orbit operator is represented in the effective one-electron mean-field approximation and included into the Fock matrix within an iterative self-consistent scheme. First tests have been carried out for the spin–orbit splitting of several atoms. The spin–orbit effect on the bond distance and harmonic frequency of some diatomics has also been determined. This scheme allows to include spin–orbit in a simple way and can be efficiently used to treat large systems.

机译：描述了密度功能码MAGIC的两分量概括内的自旋-轨道耦合实现。自旋轨道算子以有效的单电子平均场近似表示，并包含在迭代自洽方案中的Fock矩阵中。已经对几个原子的自旋轨道分裂进行了首次测试。还确定了自旋轨道对某些双原子键合距离和谐波频率的影响。该方案允许以简单的方式包括自旋轨道，并且可以有效地用于处理大型系统。

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Gagliardi, Laura; Schimmelpfennig, Bernd; Maron, Laurent; Wahlgren, Ulf; Willetts, Andrew;
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年度 2001
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原文格式 PDF
正文语种 eng
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1. Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications [J] . Gagliardi L., Maron L., Wahlgren U., Chemical Physics Letters . 2001,第1a2期

机译：两组分密度泛函理论方法中的自旋轨道耦合：理论，实现和首次应用
2. Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications [J] . Gagliardi L., Maron L., Wahlgren U., Chemical Physics Letters . 2001,第1a2期

机译：两组分密度泛函理论方法中的自旋轨道耦合：理论，实现和首次应用
3. Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories [J] . Desmarais Jacques K., Flament Jean-Pierre, Erba Alessandro The Journal of Chemical Physics . 2019,第7期

机译：旋转轨道耦合从双组分自我一致的方法。 II。非共线密度功能理论
4. Implementation of Density-Functional Perturbation Theory within ABINIT: Projector Augmented-Waves and Spin-Orbit [C] . X. Gonze, M. Verstraete, C. Audouze, International Conference of Computational Methods in Sciences and Engineering . 2014

机译：在Abinit内的密度功能扰动理论的实施：投影仪增强波和旋转轨道
5. Orbital-free density functional theory within Born-von Karman and Dirichlet boundary conditions: Implementation and applications. [D] . Ho, Gregory Shihao. 2008

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6. 11B NMR Chemical Shift Predictions viaDensity Functional Theory and Gauge-Including Atomic Orbital Approach:Applications to Structural Elucidations of Boron-Containing Molecules [O] . Peng Gao, Xingyong Wang, Zhenguo Huang, 2019

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7. 3RD-ORDER DENSITY-FUNCTIONAL PERTURBATION-THEORY - A PRACTICAL IMPLEMENTATION WITH APPLICATIONS TO ANHARMONIC COUPLINGS IN SI [O] . DEBERNARDI A, BARONI S 1994

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8. Photoionization of Atoms and Ions: Application of Time-Dependent Response Method within the Density Functional Theory [R] . Gupta, U., Davis, J., Blaha, M. 1987

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Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

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